(2S)-5,7-Dihydroxy-6-methyl-8-prenylflavanone
| Internal ID | d847b0d6-0f15-4a19-bd42-6957a7baf1da |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones |
| IUPAC Name | (2S)-5,7-dihydroxy-6-methyl-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=CC=C3)CC=C(C)C)O |
| SMILES (Isomeric) | CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)CC=C(C)C)O |
| InChI | InChI=1S/C21H22O4/c1-12(2)9-10-15-19(23)13(3)20(24)18-16(22)11-17(25-21(15)18)14-7-5-4-6-8-14/h4-9,17,23-24H,10-11H2,1-3H3/t17-/m0/s1 |
| InChI Key | CVIONCVYSLKMFU-KRWDZBQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O4 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | + | 0.8522 | 85.22% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7222 | 72.22% |
| OATP2B1 inhibitior | - | 0.7258 | 72.58% |
| OATP1B1 inhibitior | + | 0.8251 | 82.51% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7171 | 71.71% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8661 | 86.61% |
| CYP3A4 substrate | + | 0.5169 | 51.69% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7912 | 79.12% |
| CYP3A4 inhibition | - | 0.5726 | 57.26% |
| CYP2C9 inhibition | + | 0.8744 | 87.44% |
| CYP2C19 inhibition | + | 0.8420 | 84.20% |
| CYP2D6 inhibition | - | 0.6538 | 65.38% |
| CYP1A2 inhibition | + | 0.8815 | 88.15% |
| CYP2C8 inhibition | - | 0.6046 | 60.46% |
| CYP inhibitory promiscuity | + | 0.9017 | 90.17% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6617 | 66.17% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.5181 | 51.81% |
| Skin irritation | - | 0.7417 | 74.17% |
| Skin corrosion | - | 0.9379 | 93.79% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3793 | 37.93% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7552 | 75.52% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6788 | 67.88% |
| Acute Oral Toxicity (c) | III | 0.4893 | 48.93% |
| Estrogen receptor binding | + | 0.7930 | 79.30% |
| Androgen receptor binding | + | 0.5648 | 56.48% |
| Thyroid receptor binding | + | 0.5811 | 58.11% |
| Glucocorticoid receptor binding | + | 0.7072 | 70.72% |
| Aromatase binding | - | 0.7414 | 74.14% |
| PPAR gamma | + | 0.9061 | 90.61% |
| Honey bee toxicity | - | 0.9041 | 90.41% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.13% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.69% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.10% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.43% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.84% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.02% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.21% | 91.49% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.68% | 96.37% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.55% | 97.09% |
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compound!
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